N-(4-bromophenyl)-4-hydroxy-7-nitro-2-oxochromene-3-carboxamide

C16H9BrN2O6 — CID 57024288

IUPACN-(4-bromophenyl)-4-hydroxy-7-nitro-2-oxochromene-3-carboxamide
SMILESO=C(Nc1ccc(Br)cc1)c1c(O)c2ccc([N+](=O)[O-])cc2oc1=O
InChIInChI=1S/C16H9BrN2O6/c17-8-1-3-9(4-2-8)18-15(21)13-14(20)11-6-5-10(19(23)24)7-12(11)25-16(13)22/h1-7,20H,(H,18,21)
InChIKeyXZXUEOQPWOKZDE-UHFFFAOYSA-N
MW405.16 g/mol
LogP3.42
Rot. Bonds3

About N-(4-bromophenyl)-4-hydroxy-7-nitro-2-oxochromene-3-carboxamide

N-(4-bromophenyl)-4-hydroxy-7-nitro-2-oxochromene-3-carboxamide (PubChem CID 57024288) has the molecular formula C16H9BrN2O6 and a molecular weight of 405.16 g/mol. Its IUPAC name is N-(4-bromophenyl)-4-hydroxy-7-nitro-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-4-hydroxy-7-nitro-2-oxochromene-3-carboxamide
PubChem CID57024288
Molecular FormulaC16H9BrN2O6
Molecular Weight405.16 g/mol
Exact Mass403.96
IUPAC NameN-(4-bromophenyl)-4-hydroxy-7-nitro-2-oxochromene-3-carboxamide
SMILESO=C(Nc1ccc(Br)cc1)c1c(O)c2ccc([N+](=O)[O-])cc2oc1=O
InChIInChI=1S/C16H9BrN2O6/c17-8-1-3-9(4-2-8)18-15(21)13-14(20)11-6-5-10(19(23)24)7-12(11)25-16(13)22/h1-7,20H,(H,18,21)
InChIKeyXZXUEOQPWOKZDE-UHFFFAOYSA-N
XLogP3.42
TPSA122.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.16
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-bromo-N-[4-[(4-nitrophenyl)diazenyl]phenyl]-2-oxochromene-3-carboxamide
CID 21240129
N-(4-bromophenyl)-5-(3-nitrophenyl)furan-2-carboxamide
CID 1110113
N-(4-chlorophenyl)-4-hydroxy-2-oxochromene-3-carboxamide
CID 54698718
5-bromo-N-(4-nitrophenyl)-1-benzofuran-2-carboxamide
CID 19225383
N-(4-bromophenyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 9400129
4-[(6-nitro-2-oxochromene-3-carbonyl)amino]benzoate
CID 6971912
(3-amino-6-nitro-1-benzofuran-2-yl)-(4-bromophenyl)methanone
CID 3361709
6-nitro-2-oxo-N-phenylchromene-3-carboxamide
CID 739350
4-hydroxy-N-(4-methoxyphenyl)-6-nitro-2-oxo-1H-quinoline-3-carboxamide
CID 176509093
N-(4-nitrophenyl)-3-oxobenzo[f]chromene-2-carboxamide
CID 3813171
4-bromo-N-(4-methyl-2-oxochromen-7-yl)benzamide
CID 2675719
2,6-difluoro-N-(4-nitrophenyl)benzamide
CID 2841260

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-4-hydroxy-7-nitro-2-oxochromene-3-carboxamide?
The IUPAC name of N-(4-bromophenyl)-4-hydroxy-7-nitro-2-oxochromene-3-carboxamide (CID 57024288) is N-(4-bromophenyl)-4-hydroxy-7-nitro-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-4-hydroxy-7-nitro-2-oxochromene-3-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-4-hydroxy-7-nitro-2-oxochromene-3-carboxamide is O=C(Nc1ccc(Br)cc1)c1c(O)c2ccc([N+](=O)[O-])cc2oc1=O.
What is the InChIKey of N-(4-bromophenyl)-4-hydroxy-7-nitro-2-oxochromene-3-carboxamide?
The InChIKey is XZXUEOQPWOKZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrN2O6/c17-8-1-3-9(4-2-8)18-15(21)13-14(20)11-6-5-10(19(23)24)7-12(11)25-16(13)22/h1-7,20H,(H,18,21).
What are the key properties of N-(4-bromophenyl)-4-hydroxy-7-nitro-2-oxochromene-3-carboxamide?
N-(4-bromophenyl)-4-hydroxy-7-nitro-2-oxochromene-3-carboxamide has a molecular weight of 405.16 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-4-hydroxy-7-nitro-2-oxochromene-3-carboxamide is sourced from PubChem (CID 57024288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).